CID 1008292

78816-50-9

Structural Information

Molecular Formula
C22H27N3O3
SMILES
CCOC(=O)NC1=CC2=C(CCC3=CC=CC=C3N2C(=O)CCN(C)C)C=C1
InChI
InChI=1S/C22H27N3O3/c1-4-28-22(27)23-18-12-11-17-10-9-16-7-5-6-8-19(16)25(20(17)15-18)21(26)13-14-24(2)3/h5-8,11-12,15H,4,9-10,13-14H2,1-3H3,(H,23,27)
InChIKey
QWZNTHPYWMQGTC-UHFFFAOYSA-N
Compound name
ethyl N-[11-[3-(dimethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

2
Patents

381.20523 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.21251 190.0
[M+Na]+ 404.19445 198.6
[M+NH4]+ 399.23905 195.6
[M+K]+ 420.16839 193.7
[M-H]- 380.19795 192.2
[M+Na-2H]- 402.17990 193.4
[M]+ 381.20468 191.6
[M]- 381.20578 191.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe